Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

JZG

Summary
Name:3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
Formula:C33 H27 N5 O4
Formal charge:0
Formula weight:557.599 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.023-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
OpenEye OEToolkits1.6.16-hydroxy-1-methyl-3-[1-[3-oxo-3-[(4-phenylphenyl)amino]propyl]-1,2,3-triazol-4-yl]-2-phenyl-indole-5-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(Nc2ccc(c1ccccc1)cc2)CCn3nnc(c3)c6c4cc(C(=O)O)c(O)cc4n(c6c5ccccc5)C
SMILES_CANONICALCACTVS3.352Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
SMILESCACTVS3.352Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0Cn1c2cc(c(cc2c(c1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6ccccc6)C(=O)O)O
SMILESOpenEye OEToolkits1.7.0Cn1c2cc(c(cc2c(c1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6ccccc6)C(=O)O)O
InChIInChI1.03InChI=1S/C33H27N5O4/c1-37-28-19-29(39)26(33(41)42)18-25(28)31(32(37)23-10-6-3-7-11-23)27-20-38(36-35-27)17-16-30(40)34-24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,18-20,39H,16-17H2,1H3,(H,34,40)(H,41,42)
InChIKeyInChI1.03RATFAFAWIWHLMR-UHFFFAOYSA-N

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon